3-(5-{[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 663353
• 分子式: C20H28N2OS
• 平均质量: 344.51412
• 单一同位素质量: 344.19223453
• SMILES: N1(CC2(CN(CC3CC3)CCC2)CC1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C20H28N2OS/c23-10-1-3-18-11-19(24-14-18)13-22-9-7-20(16-22)6-2-8-21(15-20)12-17-4-5-17/h11,14,17,23H,2,4-10,12-13,15-16H2
• InChIKey: QRQDEFXHGAPHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}-3-thienyl)-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6028845
• LogD (pH = 7.4): -0.24076328
• Log P: 2.8623776
• 摩尔折射率: 98.662 cm^3
• 极化性: 38.81774 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.89
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6